- Tytuł:
- Theoretical studies of interactions in cyprodinil-α-cyclodextrin and cyprodinil-β-cyclodextrin systems
- Autorzy:
- Hołaj-Krzak, Jakub T.
- Powiązania:
- https://bibliotekanauki.pl/articles/27312641.pdf
- Data publikacji:
- 2023
- Wydawca:
- Instytut Technologiczno-Przyrodniczy
- Tematy:
-
α-cyclodextrin
β-cyclodextrin
cyprodinil
hydrogen bonds
inclusion complexes
theoretical calculations - Opis:
- The paper presents the results of theoretical calculations in terms of the G4MP2 composite method for cyprodinil-α-cyclodextrin (C0@α-CD) and cyprodinil-β-cyclodextrin (C0@β-CD) systems. Studies also covered analogous systems consisting of the anion (C-) and the cation (C+) of cyprodinil. The geometries of the cyprodinil molecule and ions were optimized on the basis of the DFT theory, using hybrid (B3LYP, PBE0), pure (B97-D) and “meta” (M06-2X) GGA functionals for selected Pople basis sets [6-311++G(d,p), 6-311++G(2d,p), 6-311++G(2d,2p)] and Dunning basis set (aug-cc-pVDZ). The research results suggest that the affinity of “guest” molecules for “hosts” is relatively low. Theoretical studies of the “guest-host” systems allow to predict the properties of the designed preparations.
- Źródło:
-
Journal of Water and Land Development; 2023, 57; 9--20
1429-7426
2083-4535 - Pojawia się w:
- Journal of Water and Land Development
- Dostawca treści:
- Biblioteka Nauki
Artykuł